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S1C2
Vibrational Frequencies calculated at MP2=FULL/3-21G*
Geometric Data calculated at MP2=FULL/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2=FULL/3-21G*
| | hartrees |
| Energy at 0K | -258.652146 |
| Energy at 298.15K | -258.656882 |
| HF Energy | -258.126514 |
| Nuclear repulsion energy | 120.888989 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2=FULL/3-21G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3431 |
3252 |
18.40 |
|
|
|
| 2 |
A' |
1648 |
1563 |
48.67 |
|
|
|
| 3 |
A' |
1241 |
1176 |
116.10 |
|
|
|
| 4 |
A' |
949 |
900 |
102.07 |
|
|
|
| 5 |
A' |
759 |
719 |
214.96 |
|
|
|
| 6 |
A' |
641 |
607 |
28.71 |
|
|
|
| 7 |
A' |
578 |
548 |
35.10 |
|
|
|
| 8 |
A" |
3586 |
3400 |
27.30 |
|
|
|
| 9 |
A" |
1736 |
1646 |
13.06 |
|
|
|
| 10 |
A" |
1256 |
1191 |
13.49 |
|
|
|
| 11 |
A" |
491 |
466 |
7.45 |
|
|
|
| 12 |
A" |
320 |
303 |
38.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8317.6 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 7885.1 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at MP2=FULL/3-21G*
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.083 |
-1.317 |
0.000 |
| N2 |
0.006 |
0.153 |
0.000 |
| O3 |
0.006 |
0.713 |
1.163 |
| O4 |
0.006 |
0.713 |
-1.163 |
| H5 |
-0.362 |
-1.630 |
-0.866 |
| H6 |
-0.362 |
-1.630 |
0.866 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
| N1 | | 1.4719 | 2.3411 | 2.3411 | 1.0223 | 1.0223 |
N2 | 1.4719 | | 1.2909 | 1.2909 | 2.0154 | 2.0154 | O3 | 2.3411 | 1.2909 | | 2.3258 | 3.1209 | 2.3900 | O4 | 2.3411 | 1.2909 | 2.3258 | | 2.3900 | 3.1209 | H5 | 1.0223 | 2.0154 | 3.1209 | 2.3900 | | 1.7318 | H6 | 1.0223 | 2.0154 | 2.3900 | 3.1209 | 1.7318 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
N2 |
O3 |
115.694 |
|
N1 |
N2 |
O4 |
115.694 |
| N2 |
N1 |
H5 |
106.409 |
|
N2 |
N1 |
H6 |
106.409 |
| O3 |
N2 |
O4 |
128.537 |
|
H5 |
N1 |
H6 |
115.776 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability